N-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 474730
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H20ClN3O2/c1-24-17-3-2-15(12-16(17)19)21-18(23)22-10-6-14(7-11-22)13-4-8-20-9-5-13/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,21,23)
• InChIKey: KDNSOEPTWNZKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7095115
• LogD (pH = 7.4): 2.8229368
• Log P: 2.824653
• 摩尔折射率: 95.2878 cm^3
• 极化性: 36.0902 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.8
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3